REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1uyw_1_N DATA FIRST_RESID 1 DATA SEQUENCE NIVMTQSPKS MSMSVGERVT LTcKASENVV TYVSWYQQKP EQSPKLLIYG DATA SEQUENCE ASNRYTGVPD RFTGSGSATD FTLTISSVQA EDLADYHcGQ GYSYPYTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.535 175.510 0.041 0.000 1.280 1 N CA 0.000 53.073 53.050 0.038 0.000 0.885 1 N CB 0.000 38.506 38.487 0.032 0.000 1.341 2 I N 3.168 123.765 120.570 0.046 0.000 2.322 2 I HA 0.176 4.346 4.170 -0.000 0.000 0.292 2 I C 0.378 176.513 176.117 0.030 0.000 1.060 2 I CA -0.596 60.730 61.300 0.043 0.000 1.309 2 I CB 1.208 39.240 38.000 0.053 0.000 1.415 2 I HN 0.142 nan 8.210 nan 0.000 0.492 3 V N 7.778 127.712 119.914 0.033 0.000 2.488 3 V HA 0.187 4.307 4.120 -0.000 0.000 0.277 3 V C 0.494 176.606 176.094 0.030 0.000 1.046 3 V CA -0.314 62.006 62.300 0.033 0.000 0.986 3 V CB 0.921 32.767 31.823 0.038 0.000 0.989 3 V HN 0.556 nan 8.190 nan 0.000 0.475 4 M N 4.158 123.771 119.600 0.021 0.000 2.129 4 M HA 0.374 4.853 4.480 -0.000 0.000 0.348 4 M C -0.060 176.265 176.300 0.041 0.000 1.116 4 M CA -0.118 55.190 55.300 0.013 0.000 1.022 4 M CB 0.838 33.417 32.600 -0.035 0.000 1.599 4 M HN 0.516 nan 8.290 nan 0.000 0.449 5 T N 3.938 118.525 114.554 0.055 0.000 2.772 5 T HA 0.451 4.801 4.350 -0.000 0.000 0.288 5 T C 0.055 174.807 174.700 0.086 0.000 0.994 5 T CA -0.535 61.606 62.100 0.069 0.000 0.951 5 T CB 1.275 70.183 68.868 0.066 0.000 0.933 5 T HN 0.499 nan 8.240 nan 0.000 0.447 6 Q N 1.867 121.725 119.800 0.096 0.000 2.235 6 Q HA 0.707 5.047 4.340 -0.000 0.000 0.256 6 Q C -0.403 175.674 176.000 0.128 0.000 0.951 6 Q CA -0.755 55.127 55.803 0.132 0.000 0.890 6 Q CB 1.659 30.485 28.738 0.146 0.000 1.279 6 Q HN 0.820 nan 8.270 nan 0.000 0.444 7 S N 0.820 116.607 115.700 0.146 0.000 2.579 7 S HA 0.692 5.162 4.470 -0.000 0.000 0.272 7 S C -2.822 171.847 174.600 0.116 0.000 1.141 7 S CA -1.393 56.875 58.200 0.114 0.000 0.843 7 S CB 1.898 65.151 63.200 0.088 0.000 1.122 7 S HN 0.346 nan 8.310 nan 0.000 0.468 8 P HA 0.309 nan 4.420 nan 0.000 0.279 8 P C 0.235 177.585 177.300 0.083 0.000 1.282 8 P CA -0.563 62.580 63.100 0.072 0.000 0.788 8 P CB 0.866 32.598 31.700 0.054 0.000 1.139 9 K N -0.480 119.962 120.400 0.071 0.000 2.148 9 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 9 K C 0.628 177.274 176.600 0.076 0.000 1.050 9 K CA 1.189 57.520 56.287 0.074 0.000 0.942 9 K CB -0.008 32.527 32.500 0.059 0.000 0.724 9 K HN 0.675 nan 8.250 nan 0.000 0.446 10 S N -0.899 114.842 115.700 0.068 0.000 2.587 10 S HA 0.531 5.001 4.470 -0.000 0.000 0.269 10 S C -0.847 173.790 174.600 0.062 0.000 1.154 10 S CA -1.193 57.050 58.200 0.072 0.000 0.824 10 S CB 1.532 64.773 63.200 0.068 0.000 1.118 10 S HN 0.163 nan 8.310 nan 0.000 0.462 11 M N 0.142 119.782 119.600 0.067 0.000 2.520 11 M HA 0.722 5.202 4.480 -0.000 0.000 0.280 11 M C -1.150 175.192 176.300 0.070 0.000 1.232 11 M CA -0.724 54.608 55.300 0.054 0.000 0.892 11 M CB 2.049 34.669 32.600 0.032 0.000 1.728 11 M HN 0.553 nan 8.290 nan 0.000 0.475 12 S N 2.687 118.429 115.700 0.069 0.000 2.640 12 S HA 0.805 5.275 4.470 -0.000 0.000 0.320 12 S C -1.095 173.544 174.600 0.066 0.000 1.097 12 S CA -0.658 57.598 58.200 0.093 0.000 1.092 12 S CB 0.719 63.994 63.200 0.124 0.000 0.988 12 S HN 0.679 nan 8.310 nan 0.000 0.470 13 M N 3.078 122.707 119.600 0.049 0.000 2.395 13 M HA 0.449 4.929 4.480 -0.000 0.000 0.307 13 M C -0.057 176.245 176.300 0.003 0.000 1.091 13 M CA -0.614 54.695 55.300 0.015 0.000 0.919 13 M CB 1.496 34.089 32.600 -0.010 0.000 1.662 13 M HN 0.422 nan 8.290 nan 0.000 0.440 14 S N 1.215 116.908 115.700 -0.011 0.000 2.580 14 S HA 0.384 4.854 4.470 -0.000 0.000 0.274 14 S C 0.273 174.850 174.600 -0.039 0.000 1.329 14 S CA -0.734 57.448 58.200 -0.029 0.000 1.036 14 S CB 0.804 63.987 63.200 -0.028 0.000 0.919 14 S HN 0.486 nan 8.310 nan 0.000 0.515 15 V N 2.923 122.809 119.914 -0.046 0.000 2.584 15 V HA 0.279 4.399 4.120 -0.000 0.000 0.303 15 V C 1.535 177.600 176.094 -0.048 0.000 1.035 15 V CA 1.762 64.033 62.300 -0.047 0.000 1.172 15 V CB -0.316 31.478 31.823 -0.047 0.000 0.896 15 V HN 1.285 nan 8.190 nan 0.000 0.486 16 G N 3.506 112.272 108.800 -0.057 0.000 2.254 16 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.225 16 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.225 16 G C 0.114 174.976 174.900 -0.064 0.000 1.003 16 G CA 0.081 45.146 45.100 -0.058 0.000 0.622 16 G HN 0.640 nan 8.290 nan 0.000 0.507 17 E N 0.598 120.762 120.200 -0.061 0.000 2.374 17 E HA 0.431 4.780 4.350 -0.000 0.000 0.260 17 E C 0.557 177.107 176.600 -0.083 0.000 1.101 17 E CA -0.548 55.815 56.400 -0.061 0.000 0.907 17 E CB 0.857 30.529 29.700 -0.047 0.000 1.014 17 E HN 0.419 nan 8.360 nan 0.000 0.427 18 R N 1.211 121.662 120.500 -0.081 0.000 2.349 18 R HA 0.361 4.701 4.340 -0.000 0.000 0.299 18 R C -1.102 175.137 176.300 -0.101 0.000 1.027 18 R CA -0.432 55.607 56.100 -0.101 0.000 0.958 18 R CB 1.101 31.349 30.300 -0.087 0.000 1.047 18 R HN 0.307 nan 8.270 nan 0.000 0.468 19 V N 2.762 122.596 119.914 -0.133 0.000 2.709 19 V HA 0.552 4.672 4.120 -0.000 0.000 0.308 19 V C -1.367 174.634 176.094 -0.156 0.000 1.062 19 V CA -0.228 61.993 62.300 -0.131 0.000 0.901 19 V CB 2.415 34.153 31.823 -0.142 0.000 1.003 19 V HN 0.906 nan 8.190 nan 0.000 0.425 20 T N 7.898 122.379 114.554 -0.121 0.000 2.809 20 T HA 0.680 5.030 4.350 -0.000 0.000 0.284 20 T C -0.741 173.899 174.700 -0.099 0.000 0.992 20 T CA -0.199 61.826 62.100 -0.125 0.000 0.957 20 T CB 1.056 69.875 68.868 -0.082 0.000 0.942 20 T HN 0.595 nan 8.240 nan 0.000 0.439 21 L N 2.969 124.101 121.223 -0.152 0.000 2.322 21 L HA 0.623 4.963 4.340 -0.000 0.000 0.279 21 L C 0.657 177.581 176.870 0.089 0.000 1.036 21 L CA -0.228 54.584 54.840 -0.045 0.000 0.807 21 L CB 1.659 43.645 42.059 -0.120 0.000 1.226 21 L HN 0.578 nan 8.230 nan 0.000 0.433 22 T N 0.742 115.443 114.554 0.246 0.000 2.885 22 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 22 T C -1.245 173.698 174.700 0.405 0.000 1.019 22 T CA -0.451 61.831 62.100 0.305 0.000 1.010 22 T CB 1.555 70.522 68.868 0.166 0.000 1.022 22 T HN 0.651 nan 8.240 nan 0.000 0.466 23 c N 3.541 122.381 118.600 0.401 0.000 2.505 23 c HA 0.699 5.269 4.570 -0.000 0.000 0.342 23 c C -0.878 173.371 174.090 0.265 0.000 1.121 23 c CA -0.835 55.643 56.329 0.248 0.000 1.306 23 c CB -0.059 42.470 42.510 0.031 0.000 1.897 23 c HN 0.996 nan 8.230 nan 0.000 0.446 24 K N 4.544 125.050 120.400 0.177 0.000 2.394 24 K HA 0.747 5.067 4.320 -0.000 0.000 0.260 24 K C -0.047 176.634 176.600 0.134 0.000 0.967 24 K CA -0.151 56.238 56.287 0.170 0.000 0.855 24 K CB 1.478 34.045 32.500 0.110 0.000 1.101 24 K HN 0.880 nan 8.250 nan 0.000 0.433 25 A N 2.203 125.127 122.820 0.173 0.000 2.371 25 A HA 0.174 4.494 4.320 -0.000 0.000 0.257 25 A C 0.998 178.630 177.584 0.080 0.000 1.089 25 A CA 0.023 52.126 52.037 0.109 0.000 0.794 25 A CB 0.566 19.647 19.000 0.135 0.000 1.029 25 A HN 0.935 nan 8.150 nan 0.000 0.488 26 S N 0.563 116.296 115.700 0.056 0.000 2.461 26 S HA 0.058 4.528 4.470 -0.000 0.000 0.228 26 S C 0.452 175.078 174.600 0.042 0.000 1.005 26 S CA 0.828 59.055 58.200 0.046 0.000 0.942 26 S CB -0.451 62.774 63.200 0.041 0.000 0.776 26 S HN 0.904 nan 8.310 nan 0.000 0.514 27 E N 0.109 120.336 120.200 0.045 0.000 2.458 27 E HA 0.439 4.789 4.350 -0.000 0.000 0.278 27 E C -1.179 175.435 176.600 0.023 0.000 1.004 27 E CA -1.293 55.128 56.400 0.035 0.000 0.823 27 E CB -0.042 29.683 29.700 0.041 0.000 1.396 27 E HN -0.057 nan 8.360 nan 0.000 0.463 28 N N 0.232 118.926 118.700 -0.010 0.000 2.301 28 N HA -0.051 4.689 4.740 -0.000 0.000 0.267 28 N C 0.277 175.653 175.510 -0.224 0.000 1.304 28 N CA 0.649 53.650 53.050 -0.081 0.000 0.851 28 N CB 0.876 39.303 38.487 -0.099 0.000 1.070 28 N HN 0.565 nan 8.380 nan 0.000 0.483 29 V N 1.186 120.979 119.914 -0.201 0.000 3.252 29 V HA 0.245 4.365 4.120 -0.000 0.000 0.320 29 V C 1.203 177.142 176.094 -0.258 0.000 1.459 29 V CA 0.027 62.105 62.300 -0.370 0.000 1.095 29 V CB -0.814 30.961 31.823 -0.081 0.000 0.997 29 V HN 0.449 nan 8.190 nan 0.000 0.469 30 V N 0.723 120.533 119.914 -0.173 0.000 0.688 30 V HA -0.398 3.722 4.120 -0.000 0.000 0.092 30 V C 1.708 177.911 176.094 0.183 0.000 0.822 30 V CA 2.958 65.267 62.300 0.015 0.000 3.107 30 V CB -2.244 29.618 31.823 0.064 0.000 0.215 30 V HN 0.950 nan 8.190 nan 0.000 0.140 31 T N -3.833 110.784 114.554 0.104 0.000 3.145 31 T HA 0.371 4.721 4.350 -0.000 0.000 0.281 31 T C -0.025 174.587 174.700 -0.147 0.000 1.003 31 T CA 0.351 62.474 62.100 0.038 0.000 0.901 31 T CB -0.064 68.756 68.868 -0.079 0.000 1.112 31 T HN 0.532 nan 8.240 nan 0.000 0.535 32 Y N 1.815 122.087 120.300 -0.047 0.000 2.976 32 Y HA 0.518 5.068 4.550 -0.000 0.000 0.389 32 Y C 0.219 175.971 175.900 -0.247 0.000 1.072 32 Y CA -0.764 57.281 58.100 -0.091 0.000 1.809 32 Y CB -0.327 38.118 38.460 -0.025 0.000 1.736 32 Y HN 0.110 nan 8.280 nan 0.000 0.471 33 V N 0.136 119.885 119.914 -0.275 0.000 2.513 33 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 33 V C -0.020 175.898 176.094 -0.293 0.000 1.035 33 V CA -0.593 61.421 62.300 -0.477 0.000 0.889 33 V CB 1.944 33.113 31.823 -1.091 0.000 0.988 33 V HN 0.241 nan 8.190 nan 0.000 0.440 34 S N 2.740 118.250 115.700 -0.316 0.000 2.568 34 S HA 0.694 5.164 4.470 -0.000 0.000 0.293 34 S C -1.637 172.682 174.600 -0.468 0.000 1.089 34 S CA -0.575 57.457 58.200 -0.279 0.000 0.945 34 S CB 1.598 64.632 63.200 -0.277 0.000 1.077 34 S HN 0.615 nan 8.310 nan 0.000 0.485 35 W N 1.574 122.648 121.300 -0.377 0.000 2.587 35 W HA 0.613 5.273 4.660 -0.000 0.000 0.324 35 W C -1.286 174.969 176.519 -0.440 0.000 1.040 35 W CA -0.476 56.739 57.345 -0.216 0.000 1.222 35 W CB 0.765 30.209 29.460 -0.027 0.000 1.381 35 W HN 0.538 nan 8.180 nan 0.000 0.483 36 Y N 1.439 121.938 120.300 0.331 0.000 2.429 36 Y HA 0.377 4.927 4.550 -0.000 0.000 0.342 36 Y C 0.097 176.071 175.900 0.124 0.000 1.004 36 Y CA -1.336 56.879 58.100 0.192 0.000 1.075 36 Y CB 1.912 40.471 38.460 0.166 0.000 1.214 36 Y HN 0.307 nan 8.280 nan 0.000 0.455 37 Q N 3.000 122.855 119.800 0.091 0.000 2.293 37 Q HA 0.361 4.701 4.340 -0.000 0.000 0.261 37 Q C -1.391 174.532 176.000 -0.128 0.000 0.960 37 Q CA -0.839 54.810 55.803 -0.256 0.000 0.882 37 Q CB 1.627 30.178 28.738 -0.311 0.000 1.275 37 Q HN 0.812 nan 8.270 nan 0.000 0.445 38 Q N 3.955 123.638 119.800 -0.195 0.000 2.397 38 Q HA 0.309 4.648 4.340 -0.000 0.000 0.260 38 Q C -1.311 174.635 176.000 -0.091 0.000 1.002 38 Q CA -0.464 55.304 55.803 -0.057 0.000 0.716 38 Q CB 1.198 29.991 28.738 0.092 0.000 1.258 38 Q HN 0.520 nan 8.270 nan 0.000 0.477 39 K N 3.229 123.589 120.400 -0.066 0.000 2.138 39 K HA 0.375 4.695 4.320 -0.000 0.000 0.251 39 K C -2.384 174.209 176.600 -0.012 0.000 1.015 39 K CA -1.695 54.569 56.287 -0.038 0.000 0.917 39 K CB 0.289 32.776 32.500 -0.022 0.000 1.021 39 K HN 0.406 nan 8.250 nan 0.000 0.485 40 P HA -0.056 nan 4.420 nan 0.000 0.267 40 P C -0.605 176.699 177.300 0.007 0.000 1.200 40 P CA 0.429 63.537 63.100 0.013 0.000 0.772 40 P CB 0.416 32.129 31.700 0.023 0.000 0.855 41 E N -1.635 118.570 120.200 0.008 0.000 4.028 41 E HA -0.222 4.128 4.350 -0.000 0.000 0.343 41 E C -0.248 176.350 176.600 -0.004 0.000 0.700 41 E CA 1.006 57.407 56.400 0.003 0.000 1.288 41 E CB -1.544 28.158 29.700 0.002 0.000 1.677 41 E HN 0.669 nan 8.360 nan 0.000 0.424 42 Q N 0.309 120.105 119.800 -0.006 0.000 2.458 42 Q HA 0.525 4.865 4.340 -0.000 0.000 0.282 42 Q C -0.085 175.903 176.000 -0.020 0.000 1.106 42 Q CA -0.262 55.535 55.803 -0.011 0.000 0.814 42 Q CB 2.072 30.805 28.738 -0.008 0.000 1.425 42 Q HN 0.151 nan 8.270 nan 0.000 0.437 43 S N 0.587 116.272 115.700 -0.024 0.000 2.603 43 S HA 0.425 4.895 4.470 -0.000 0.000 0.268 43 S C -2.398 172.183 174.600 -0.031 0.000 1.317 43 S CA -1.028 57.147 58.200 -0.041 0.000 1.012 43 S CB 0.339 63.515 63.200 -0.039 0.000 0.926 43 S HN 0.239 nan 8.310 nan 0.000 0.539 44 P HA 0.216 nan 4.420 nan 0.000 0.267 44 P C -0.885 176.444 177.300 0.049 0.000 1.200 44 P CA -0.029 63.067 63.100 -0.006 0.000 0.772 44 P CB 0.243 31.864 31.700 -0.133 0.000 0.855 45 K N 1.863 122.333 120.400 0.115 0.000 2.443 45 K HA 0.388 4.708 4.320 -0.000 0.000 0.252 45 K C -0.852 175.848 176.600 0.167 0.000 0.933 45 K CA -1.157 55.200 56.287 0.116 0.000 0.792 45 K CB 1.809 34.345 32.500 0.059 0.000 1.185 45 K HN 0.244 nan 8.250 nan 0.000 0.425 46 L N 3.663 124.958 121.223 0.119 0.000 2.462 46 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 46 L C 0.133 176.984 176.870 -0.030 0.000 1.166 46 L CA 0.368 55.171 54.840 -0.060 0.000 0.880 46 L CB 0.263 42.123 42.059 -0.331 0.000 1.142 46 L HN 0.700 nan 8.230 nan 0.000 0.473 47 L N 5.700 126.882 121.223 -0.067 0.000 2.453 47 L HA 0.370 4.710 4.340 -0.000 0.000 0.190 47 L C 0.115 177.013 176.870 0.046 0.000 1.093 47 L CA 0.805 55.623 54.840 -0.037 0.000 0.834 47 L CB 0.119 42.111 42.059 -0.112 0.000 1.090 47 L HN 0.443 nan 8.230 nan 0.000 0.489 48 I N -0.462 120.131 120.570 0.038 0.000 2.582 48 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 48 I C -1.039 175.111 176.117 0.056 0.000 1.066 48 I CA -0.751 60.584 61.300 0.058 0.000 1.053 48 I CB 1.553 39.625 38.000 0.121 0.000 1.241 48 I HN 0.132 nan 8.210 nan 0.000 0.421 49 Y N 1.211 121.508 120.300 -0.005 0.000 2.576 49 Y HA 0.757 5.306 4.550 -0.000 0.000 0.346 49 Y C 0.668 176.552 175.900 -0.028 0.000 1.018 49 Y CA -1.190 56.878 58.100 -0.052 0.000 1.050 49 Y CB 1.633 40.056 38.460 -0.063 0.000 1.280 49 Y HN 0.810 nan 8.280 nan 0.000 0.474 50 G N 0.844 109.688 108.800 0.074 0.000 2.221 50 G HA2 0.066 4.026 3.960 -0.000 0.000 0.265 50 G HA3 0.066 4.026 3.960 -0.000 0.000 0.265 50 G C 0.910 175.767 174.900 -0.072 0.000 1.041 50 G CA 1.279 46.349 45.100 -0.049 0.000 0.807 50 G HN 2.358 nan 8.290 nan 0.000 0.502 51 A N -2.488 120.328 122.820 -0.008 0.000 3.275 51 A HA -0.125 4.195 4.320 -0.000 0.000 0.241 51 A C 2.312 179.967 177.584 0.118 0.000 0.607 51 A CA 3.189 55.310 52.037 0.140 0.000 1.181 51 A CB -1.795 17.372 19.000 0.278 0.000 1.304 51 A HN 2.443 nan 8.150 nan 0.000 0.682 52 S N -1.328 114.361 115.700 -0.019 0.000 2.787 52 S HA 0.268 4.738 4.470 -0.000 0.000 0.255 52 S C -0.044 174.469 174.600 -0.145 0.000 1.051 52 S CA 0.301 58.471 58.200 -0.050 0.000 1.124 52 S CB -0.028 63.152 63.200 -0.033 0.000 1.104 52 S HN 0.606 nan 8.310 nan 0.000 0.623 53 N N 2.919 121.428 118.700 -0.318 0.000 2.414 53 N HA 0.237 4.977 4.740 -0.000 0.000 0.256 53 N C -0.641 174.641 175.510 -0.379 0.000 1.029 53 N CA -0.169 52.591 53.050 -0.482 0.000 0.948 53 N CB 1.135 38.988 38.487 -1.057 0.000 1.102 53 N HN 0.352 nan 8.380 nan 0.000 0.496 54 R N 2.218 122.631 120.500 -0.146 0.000 2.401 54 R HA 0.022 4.362 4.340 -0.000 0.000 0.299 54 R C -0.414 175.953 176.300 0.113 0.000 1.064 54 R CA -0.230 55.868 56.100 -0.003 0.000 1.000 54 R CB 0.238 30.552 30.300 0.023 0.000 0.973 54 R HN 0.439 nan 8.270 nan 0.000 0.438 55 Y N 2.774 123.123 120.300 0.081 0.000 2.357 55 Y HA 0.007 4.557 4.550 -0.000 0.000 0.340 55 Y C 0.193 176.155 175.900 0.102 0.000 1.260 55 Y CA 0.202 58.413 58.100 0.185 0.000 1.425 55 Y CB 0.827 39.394 38.460 0.179 0.000 1.326 55 Y HN 0.606 nan 8.280 nan 0.000 0.580 56 T N 4.272 118.454 114.554 -0.620 0.000 2.819 56 T HA 0.229 4.579 4.350 -0.000 0.000 0.282 56 T C 1.025 175.534 174.700 -0.317 0.000 1.013 56 T CA 1.851 63.633 62.100 -0.530 0.000 1.159 56 T CB -0.616 67.808 68.868 -0.740 0.000 1.007 56 T HN 1.194 nan 8.240 nan 0.000 0.514 57 G N 2.176 110.897 108.800 -0.132 0.000 2.179 57 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 57 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 57 G C 0.240 175.147 174.900 0.011 0.000 0.977 57 G CA 0.015 45.087 45.100 -0.047 0.000 0.641 57 G HN 0.819 nan 8.290 nan 0.000 0.533 58 V N 2.504 122.435 119.914 0.028 0.000 2.461 58 V HA 0.406 4.525 4.120 -0.000 0.000 0.275 58 V C -1.202 174.962 176.094 0.117 0.000 1.047 58 V CA -1.340 60.995 62.300 0.058 0.000 0.955 58 V CB 1.207 33.062 31.823 0.052 0.000 0.988 58 V HN 0.147 nan 8.190 nan 0.000 0.471 59 P HA 0.048 nan 4.420 nan 0.000 0.266 59 P C 0.151 177.589 177.300 0.231 0.000 1.193 59 P CA -0.091 63.139 63.100 0.217 0.000 0.770 59 P CB 0.411 32.283 31.700 0.286 0.000 0.836 60 D N 1.928 122.392 120.400 0.107 0.000 2.363 60 D HA -0.120 4.520 4.640 -0.000 0.000 0.226 60 D C 1.266 177.571 176.300 0.009 0.000 1.020 60 D CA 0.468 54.505 54.000 0.062 0.000 0.892 60 D CB -0.476 40.337 40.800 0.023 0.000 0.900 60 D HN 0.438 nan 8.370 nan 0.000 0.531 61 R N -0.289 120.184 120.500 -0.045 0.000 2.235 61 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 61 R C -0.127 175.973 176.300 -0.334 0.000 1.059 61 R CA 0.176 56.146 56.100 -0.217 0.000 0.997 61 R CB -0.580 29.527 30.300 -0.322 0.000 0.884 61 R HN 0.048 nan 8.270 nan 0.000 0.462 62 F N 1.701 121.617 119.950 -0.056 0.000 2.420 62 F HA 0.333 4.860 4.527 -0.000 0.000 0.352 62 F C 0.135 175.875 175.800 -0.100 0.000 1.108 62 F CA -0.094 57.854 58.000 -0.087 0.000 1.162 62 F CB 1.850 40.825 39.000 -0.042 0.000 1.118 62 F HN -0.173 nan 8.300 nan 0.000 0.510 63 T N 1.940 116.496 114.554 0.004 0.000 2.952 63 T HA 0.644 4.994 4.350 -0.000 0.000 0.305 63 T C -0.166 174.465 174.700 -0.116 0.000 1.064 63 T CA -0.944 61.128 62.100 -0.047 0.000 1.008 63 T CB 1.776 70.604 68.868 -0.066 0.000 1.078 63 T HN 0.803 nan 8.240 nan 0.000 0.459 64 G N 1.210 109.957 108.800 -0.087 0.000 2.453 64 G HA2 0.743 4.703 3.960 -0.000 0.000 0.323 64 G HA3 0.743 4.703 3.960 -0.000 0.000 0.323 64 G C -0.752 174.151 174.900 0.005 0.000 1.198 64 G CA -0.686 44.369 45.100 -0.075 0.000 0.959 64 G HN 0.934 nan 8.290 nan 0.000 0.482 65 S N -1.003 114.735 115.700 0.064 0.000 2.625 65 S HA 0.956 5.426 4.470 -0.000 0.000 0.271 65 S C -0.134 174.539 174.600 0.122 0.000 1.161 65 S CA -0.121 58.118 58.200 0.065 0.000 0.820 65 S CB 1.724 64.923 63.200 -0.001 0.000 1.137 65 S HN 2.576 nan 8.310 nan 0.000 0.470 66 G N 0.031 108.838 108.800 0.012 0.000 2.392 66 G HA2 0.466 4.426 3.960 -0.000 0.000 0.677 66 G HA3 0.466 4.426 3.960 -0.000 0.000 0.677 66 G C -0.621 174.091 174.900 -0.314 0.000 1.334 66 G CA 0.033 44.998 45.100 -0.224 0.000 0.961 66 G HN 2.282 nan 8.290 nan 0.000 0.616 67 S N -1.191 114.105 115.700 -0.673 0.000 2.643 67 S HA 0.995 5.465 4.470 -0.000 0.000 0.270 67 S C 1.020 175.340 174.600 -0.467 0.000 1.166 67 S CA 0.777 58.742 58.200 -0.392 0.000 0.815 67 S CB 1.132 64.264 63.200 -0.115 0.000 1.139 67 S HN 3.035 nan 8.310 nan 0.000 0.472 68 A N 1.188 123.962 122.820 -0.076 0.000 4.725 68 A HA -0.331 3.989 4.320 -0.000 0.000 0.343 68 A C 1.707 179.325 177.584 0.056 0.000 1.760 68 A CA 3.815 55.833 52.037 -0.031 0.000 0.747 68 A CB -2.894 16.056 19.000 -0.083 0.000 1.450 68 A HN 2.488 nan 8.150 nan 0.000 0.454 69 T N -3.500 111.010 114.554 -0.073 0.000 2.959 69 T HA 0.394 4.744 4.350 -0.000 0.000 0.254 69 T C 0.055 174.744 174.700 -0.020 0.000 1.003 69 T CA 0.819 62.953 62.100 0.057 0.000 0.950 69 T CB 0.189 69.071 68.868 0.023 0.000 1.090 69 T HN 0.625 nan 8.240 nan 0.000 0.503 70 D N 0.941 121.082 120.400 -0.432 0.000 2.408 70 D HA 0.562 5.202 4.640 -0.000 0.000 0.243 70 D C -1.396 174.492 176.300 -0.687 0.000 1.075 70 D CA -0.248 53.555 54.000 -0.329 0.000 0.832 70 D CB 1.629 42.307 40.800 -0.203 0.000 1.162 70 D HN 0.242 nan 8.370 nan 0.000 0.515 71 F N 0.223 120.242 119.950 0.115 0.000 2.601 71 F HA 0.402 4.929 4.527 -0.000 0.000 0.309 71 F C 0.407 176.386 175.800 0.298 0.000 1.089 71 F CA -0.761 57.359 58.000 0.201 0.000 0.940 71 F CB 2.388 41.528 39.000 0.234 0.000 1.273 71 F HN 0.066 nan 8.300 nan 0.000 0.450 72 T N 0.171 114.974 114.554 0.416 0.000 2.903 72 T HA 0.756 5.105 4.350 -0.000 0.000 0.299 72 T C -1.769 172.810 174.700 -0.201 0.000 1.093 72 T CA -0.787 61.414 62.100 0.169 0.000 1.002 72 T CB 1.981 70.863 68.868 0.024 0.000 1.127 72 T HN 0.631 nan 8.240 nan 0.000 0.488 73 L N 1.541 122.312 121.223 -0.755 0.000 2.333 73 L HA 0.765 5.105 4.340 -0.000 0.000 0.280 73 L C -0.657 175.909 176.870 -0.506 0.000 1.004 73 L CA 0.030 54.298 54.840 -0.954 0.000 0.820 73 L CB 2.068 43.056 42.059 -1.784 0.000 1.247 73 L HN 0.953 nan 8.230 nan 0.000 0.416 74 T N 6.296 120.650 114.554 -0.332 0.000 2.807 74 T HA 0.599 4.949 4.350 -0.000 0.000 0.279 74 T C -0.250 174.291 174.700 -0.265 0.000 0.993 74 T CA -0.152 61.797 62.100 -0.251 0.000 0.970 74 T CB 0.951 69.713 68.868 -0.178 0.000 0.950 74 T HN 0.435 nan 8.240 nan 0.000 0.441 75 I N 2.929 123.314 120.570 -0.308 0.000 2.330 75 I HA 0.196 4.366 4.170 -0.000 0.000 0.289 75 I C 1.572 177.512 176.117 -0.296 0.000 1.001 75 I CA -0.567 60.481 61.300 -0.419 0.000 1.193 75 I CB 1.669 39.370 38.000 -0.497 0.000 1.345 75 I HN 0.749 nan 8.210 nan 0.000 0.461 76 S N 3.021 118.560 115.700 -0.269 0.000 2.383 76 S HA -0.077 4.392 4.470 -0.000 0.000 0.227 76 S C 0.956 175.461 174.600 -0.159 0.000 1.026 76 S CA 0.432 58.525 58.200 -0.180 0.000 0.981 76 S CB 0.054 63.166 63.200 -0.147 0.000 0.818 76 S HN 0.608 nan 8.310 nan 0.000 0.472 77 S N 0.718 116.308 115.700 -0.185 0.000 2.571 77 S HA 0.443 4.913 4.470 -0.000 0.000 0.238 77 S C -0.804 173.697 174.600 -0.165 0.000 1.153 77 S CA -0.688 57.425 58.200 -0.144 0.000 1.141 77 S CB 1.191 64.326 63.200 -0.109 0.000 1.133 77 S HN 0.365 nan 8.310 nan 0.000 0.464 78 V N 5.423 125.246 119.914 -0.151 0.000 2.673 78 V HA 0.349 4.469 4.120 -0.000 0.000 0.303 78 V C -0.307 175.735 176.094 -0.086 0.000 1.046 78 V CA 0.682 62.898 62.300 -0.138 0.000 1.126 78 V CB 1.179 32.940 31.823 -0.104 0.000 0.934 78 V HN 0.865 nan 8.190 nan 0.000 0.487 79 Q N 4.170 123.934 119.800 -0.060 0.000 2.297 79 Q HA 0.552 4.892 4.340 -0.000 0.000 0.269 79 Q C 0.931 176.932 176.000 0.002 0.000 1.051 79 Q CA -0.004 55.784 55.803 -0.025 0.000 0.869 79 Q CB 1.758 30.490 28.738 -0.011 0.000 1.346 79 Q HN 0.791 nan 8.270 nan 0.000 0.457 80 A N 1.025 123.843 122.820 -0.003 0.000 1.972 80 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 80 A C 1.468 179.063 177.584 0.018 0.000 1.169 80 A CA 1.698 53.731 52.037 -0.005 0.000 0.635 80 A CB -0.319 18.666 19.000 -0.026 0.000 0.810 80 A HN 0.753 nan 8.150 nan 0.000 0.446 81 E N 0.056 120.278 120.200 0.036 0.000 2.409 81 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 81 E C 0.022 176.685 176.600 0.106 0.000 1.024 81 E CA 1.061 57.495 56.400 0.057 0.000 0.861 81 E CB -0.405 29.331 29.700 0.059 0.000 0.788 81 E HN 0.500 nan 8.360 nan 0.000 0.521 82 D N 1.574 122.059 120.400 0.141 0.000 2.355 82 D HA 0.038 4.678 4.640 -0.000 0.000 0.218 82 D C 0.860 177.324 176.300 0.273 0.000 1.004 82 D CA 0.045 54.201 54.000 0.260 0.000 0.880 82 D CB -0.215 40.731 40.800 0.243 0.000 0.911 82 D HN 0.294 nan 8.370 nan 0.000 0.528 83 L N -0.292 121.027 121.223 0.159 0.000 2.559 83 L HA 0.396 4.736 4.340 -0.000 0.000 0.274 83 L C -0.096 176.843 176.870 0.117 0.000 1.205 83 L CA -0.079 54.848 54.840 0.145 0.000 0.907 83 L CB 0.289 42.393 42.059 0.075 0.000 1.153 83 L HN -0.066 nan 8.230 nan 0.000 0.490 84 A N 2.474 125.370 122.820 0.126 0.000 2.522 84 A HA 0.472 4.792 4.320 -0.000 0.000 0.291 84 A C -1.610 175.945 177.584 -0.049 0.000 1.039 84 A CA -0.849 51.153 52.037 -0.058 0.000 0.643 84 A CB 0.444 19.237 19.000 -0.346 0.000 1.310 84 A HN 0.731 nan 8.150 nan 0.000 0.436 85 D N 0.461 120.763 120.400 -0.164 0.000 2.210 85 D HA 0.526 5.165 4.640 -0.000 0.000 0.249 85 D C -1.388 174.625 176.300 -0.477 0.000 1.078 85 D CA 0.776 54.660 54.000 -0.194 0.000 0.875 85 D CB 0.962 41.666 40.800 -0.159 0.000 1.175 85 D HN 0.369 nan 8.370 nan 0.000 0.440 86 Y N 1.460 121.624 120.300 -0.226 0.000 2.328 86 Y HA 0.214 4.764 4.550 -0.000 0.000 0.337 86 Y C 0.489 176.308 175.900 -0.135 0.000 0.966 86 Y CA -0.626 57.441 58.100 -0.056 0.000 1.136 86 Y CB 1.268 39.832 38.460 0.174 0.000 1.170 86 Y HN 0.245 nan 8.280 nan 0.000 0.470 87 H N 2.274 121.567 119.070 0.370 0.000 2.489 87 H HA 0.464 5.020 4.556 -0.000 0.000 0.343 87 H C -0.413 175.037 175.328 0.203 0.000 1.086 87 H CA -0.997 55.206 56.048 0.258 0.000 1.198 87 H CB 1.460 31.324 29.762 0.170 0.000 1.490 87 H HN 0.836 nan 8.280 nan 0.000 0.504 88 c N 1.546 120.134 118.600 -0.020 0.000 2.358 88 c HA 0.990 5.560 4.570 -0.000 0.000 0.354 88 c C 0.781 174.847 174.090 -0.039 0.000 1.183 88 c CA -0.587 55.467 56.329 -0.458 0.000 2.150 88 c CB 0.663 42.443 42.510 -1.217 0.000 2.361 88 c HN 0.931 nan 8.230 nan 0.000 0.535 89 G N 2.071 110.780 108.800 -0.152 0.000 2.706 89 G HA2 0.616 4.576 3.960 -0.000 0.000 0.297 89 G HA3 0.616 4.576 3.960 -0.000 0.000 0.297 89 G C -1.585 173.092 174.900 -0.371 0.000 1.403 89 G CA -0.610 44.318 45.100 -0.287 0.000 0.954 89 G HN 1.104 nan 8.290 nan 0.000 0.500 90 Q N -0.166 119.391 119.800 -0.405 0.000 2.256 90 Q HA 0.680 5.020 4.340 -0.000 0.000 0.257 90 Q C 0.316 176.035 176.000 -0.469 0.000 0.936 90 Q CA -0.504 55.095 55.803 -0.340 0.000 0.903 90 Q CB 2.183 30.791 28.738 -0.216 0.000 1.263 90 Q HN 0.699 nan 8.270 nan 0.000 0.440 91 G N 0.977 109.486 108.800 -0.486 0.000 4.100 91 G HA2 0.010 3.970 3.960 -0.000 0.000 0.294 91 G HA3 0.010 3.970 3.960 -0.000 0.000 0.294 91 G C -0.242 174.269 174.900 -0.649 0.000 1.040 91 G CA -0.157 44.333 45.100 -1.018 0.000 0.829 91 G HN 0.688 nan 8.290 nan 0.000 0.505 92 Y N 2.373 122.404 120.300 -0.448 0.000 2.130 92 Y HA 0.175 4.725 4.550 -0.000 0.000 0.287 92 Y C 1.232 176.927 175.900 -0.343 0.000 1.124 92 Y CA 1.157 58.970 58.100 -0.477 0.000 1.118 92 Y CB 0.232 38.559 38.460 -0.223 0.000 0.994 92 Y HN 0.235 nan 8.280 nan 0.000 0.497 93 S N -1.489 114.059 115.700 -0.253 0.000 2.549 93 S HA 0.413 4.883 4.470 -0.000 0.000 0.280 93 S C -1.524 173.049 174.600 -0.046 0.000 1.109 93 S CA -0.893 57.135 58.200 -0.286 0.000 0.905 93 S CB 0.994 64.010 63.200 -0.306 0.000 1.081 93 S HN 0.139 nan 8.310 nan 0.000 0.477 94 Y N 2.471 122.735 120.300 -0.061 0.000 2.411 94 Y HA 0.388 4.938 4.550 -0.000 0.000 0.333 94 Y C -1.518 174.334 175.900 -0.079 0.000 1.186 94 Y CA -1.270 56.721 58.100 -0.181 0.000 1.381 94 Y CB 0.031 38.313 38.460 -0.296 0.000 1.273 94 Y HN 0.522 nan 8.280 nan 0.000 0.546 95 P HA 0.100 nan 4.420 nan 0.000 0.280 95 P C -1.250 176.149 177.300 0.164 0.000 1.244 95 P CA -0.377 62.791 63.100 0.113 0.000 0.784 95 P CB 0.569 32.302 31.700 0.055 0.000 0.913 96 Y N 1.268 121.592 120.300 0.040 0.000 2.497 96 Y HA 0.268 4.818 4.550 -0.000 0.000 0.334 96 Y C 1.586 177.376 175.900 -0.183 0.000 1.199 96 Y CA -0.209 57.811 58.100 -0.134 0.000 1.425 96 Y CB -0.077 38.287 38.460 -0.159 0.000 1.291 96 Y HN 0.392 nan 8.280 nan 0.000 0.562 97 T N 0.031 114.492 114.554 -0.156 0.000 2.896 97 T HA 0.814 5.164 4.350 -0.000 0.000 0.297 97 T C -1.128 173.295 174.700 -0.462 0.000 1.108 97 T CA -0.903 61.087 62.100 -0.183 0.000 1.004 97 T CB 1.681 70.522 68.868 -0.044 0.000 1.159 97 T HN 0.175 nan 8.240 nan 0.000 0.499 98 F N -0.200 119.742 119.950 -0.014 0.000 2.577 98 F HA 0.719 5.246 4.527 -0.000 0.000 0.318 98 F C 1.091 176.884 175.800 -0.012 0.000 1.065 98 F CA -0.669 57.313 58.000 -0.031 0.000 0.929 98 F CB 1.953 40.919 39.000 -0.056 0.000 1.237 98 F HN 1.041 nan 8.300 nan 0.000 0.468 99 G N 0.082 108.995 108.800 0.188 0.000 2.653 99 G HA2 0.377 4.337 3.960 -0.000 0.000 0.265 99 G HA3 0.377 4.337 3.960 -0.000 0.000 0.265 99 G C 0.960 175.967 174.900 0.178 0.000 1.237 99 G CA -0.177 45.003 45.100 0.133 0.000 0.946 99 G HN 0.937 nan 8.290 nan 0.000 0.522 100 G N -1.610 107.276 108.800 0.143 0.000 2.712 100 G HA2 0.479 4.439 3.960 -0.000 0.000 0.212 100 G HA3 0.479 4.439 3.960 -0.000 0.000 0.212 100 G C 0.964 175.970 174.900 0.177 0.000 1.142 100 G CA 0.945 46.128 45.100 0.140 0.000 0.789 100 G HN 1.972 nan 8.290 nan 0.000 0.535 101 G N -1.696 107.223 108.800 0.199 0.000 2.692 101 G HA2 0.123 4.083 3.960 -0.000 0.000 0.686 101 G HA3 0.123 4.083 3.960 -0.000 0.000 0.686 101 G C -0.597 174.373 174.900 0.117 0.000 1.243 101 G CA -0.354 44.836 45.100 0.150 0.000 0.782 101 G HN 0.581 nan 8.290 nan 0.000 0.625 102 T N 1.676 116.300 114.554 0.116 0.000 2.840 102 T HA 0.509 4.859 4.350 -0.000 0.000 0.287 102 T C 0.200 174.994 174.700 0.157 0.000 0.991 102 T CA -0.584 61.606 62.100 0.150 0.000 0.964 102 T CB 1.547 70.534 68.868 0.198 0.000 0.954 102 T HN 0.690 nan 8.240 nan 0.000 0.438 103 K N 3.611 124.086 120.400 0.126 0.000 2.285 103 K HA 0.398 4.718 4.320 -0.000 0.000 0.286 103 K C -0.760 175.934 176.600 0.157 0.000 1.072 103 K CA -0.734 55.632 56.287 0.133 0.000 0.913 103 K CB 0.378 32.937 32.500 0.099 0.000 1.067 103 K HN 0.318 nan 8.250 nan 0.000 0.479 104 L N 5.208 126.563 121.223 0.219 0.000 2.257 104 L HA 0.281 4.621 4.340 -0.000 0.000 0.290 104 L C -0.840 176.129 176.870 0.165 0.000 1.044 104 L CA 0.257 55.209 54.840 0.187 0.000 0.810 104 L CB 0.893 43.096 42.059 0.240 0.000 1.193 104 L HN 0.643 nan 8.230 nan 0.000 0.425 105 E N 4.956 125.239 120.200 0.138 0.000 2.232 105 E HA 0.566 4.916 4.350 -0.000 0.000 0.264 105 E C -1.236 175.440 176.600 0.127 0.000 0.973 105 E CA -0.950 55.541 56.400 0.152 0.000 0.849 105 E CB 1.964 31.780 29.700 0.194 0.000 1.198 105 E HN 0.489 nan 8.360 nan 0.000 0.407 106 L N 1.443 122.740 121.223 0.124 0.000 2.329 106 L HA 0.439 4.779 4.340 -0.000 0.000 0.279 106 L C -0.081 176.840 176.870 0.086 0.000 1.014 106 L CA -0.750 54.130 54.840 0.066 0.000 0.814 106 L CB 1.291 43.352 42.059 0.005 0.000 1.257 106 L HN 0.312 nan 8.230 nan 0.000 0.424 107 K N 3.775 124.196 120.400 0.035 0.000 2.183 107 K HA 0.624 4.944 4.320 -0.000 0.000 0.274 107 K C -0.665 175.805 176.600 -0.216 0.000 1.009 107 K CA -0.545 55.744 56.287 0.003 0.000 0.888 107 K CB 1.130 33.676 32.500 0.076 0.000 1.078 107 K HN 0.738 nan 8.250 nan 0.000 0.459 108 R N 1.476 121.640 120.500 -0.561 0.000 2.846 108 R HA 0.619 4.959 4.340 -0.000 0.000 0.263 108 R C -1.240 174.837 176.300 -0.370 0.000 1.080 108 R CA -1.103 54.722 56.100 -0.459 0.000 0.961 108 R CB 0.569 30.573 30.300 -0.494 0.000 1.231 108 R HN 0.450 nan 8.270 nan 0.000 0.465 109 A N 0.986 123.704 122.820 -0.169 0.000 2.445 109 A HA 0.201 4.521 4.320 -0.000 0.000 0.242 109 A C -0.610 177.031 177.584 0.095 0.000 1.075 109 A CA -0.226 51.803 52.037 -0.013 0.000 0.777 109 A CB -0.179 18.824 19.000 0.005 0.000 1.013 109 A HN 0.648 nan 8.150 nan 0.000 0.493 110 D N 0.544 121.079 120.400 0.226 0.000 2.472 110 D HA 0.402 5.042 4.640 -0.000 0.000 0.237 110 D C 0.142 176.607 176.300 0.275 0.000 1.141 110 D CA 1.555 55.762 54.000 0.346 0.000 0.875 110 D CB 0.734 41.690 40.800 0.259 0.000 1.192 110 D HN 0.748 nan 8.370 nan 0.000 0.450 111 A N 1.130 124.164 122.820 0.357 0.000 2.381 111 A HA 0.677 4.997 4.320 -0.000 0.000 0.299 111 A C -0.362 177.381 177.584 0.265 0.000 1.049 111 A CA -0.708 51.481 52.037 0.254 0.000 0.715 111 A CB 1.444 20.569 19.000 0.208 0.000 1.222 111 A HN 0.555 nan 8.150 nan 0.000 0.428 112 A N 3.851 126.781 122.820 0.183 0.000 2.407 112 A HA 0.702 5.022 4.320 -0.000 0.000 0.248 112 A C -2.237 175.387 177.584 0.066 0.000 1.082 112 A CA -1.271 50.837 52.037 0.120 0.000 0.785 112 A CB -0.334 18.729 19.000 0.106 0.000 1.020 112 A HN 0.603 nan 8.150 nan 0.000 0.489 113 P HA 0.182 nan 4.420 nan 0.000 0.271 113 P C -0.518 176.810 177.300 0.046 0.000 1.216 113 P CA 0.152 63.276 63.100 0.040 0.000 0.776 113 P CB 0.648 32.235 31.700 -0.188 0.000 0.881 114 T N 2.263 116.871 114.554 0.091 0.000 2.749 114 T HA 0.327 4.677 4.350 -0.000 0.000 0.287 114 T C 0.048 174.800 174.700 0.087 0.000 0.970 114 T CA -0.354 61.789 62.100 0.072 0.000 0.980 114 T CB 0.531 69.444 68.868 0.076 0.000 0.924 114 T HN 0.087 nan 8.240 nan 0.000 0.456 115 V N 3.553 123.498 119.914 0.053 0.000 2.398 115 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 115 V C 0.031 176.158 176.094 0.055 0.000 1.026 115 V CA -0.666 61.664 62.300 0.049 0.000 0.868 115 V CB 1.717 33.527 31.823 -0.022 0.000 0.982 115 V HN 0.929 nan 8.190 nan 0.000 0.443 116 S N 5.090 120.859 115.700 0.115 0.000 2.532 116 S HA 0.692 5.162 4.470 -0.000 0.000 0.299 116 S C -0.578 173.992 174.600 -0.051 0.000 1.105 116 S CA -0.403 57.815 58.200 0.031 0.000 1.018 116 S CB 1.881 65.212 63.200 0.219 0.000 1.021 116 S HN 0.677 nan 8.310 nan 0.000 0.483 117 I N 2.604 123.011 120.570 -0.273 0.000 2.562 117 I HA 0.638 4.808 4.170 -0.000 0.000 0.301 117 I C -1.841 173.957 176.117 -0.531 0.000 1.003 117 I CA -1.095 60.123 61.300 -0.136 0.000 1.127 117 I CB 0.977 39.050 38.000 0.122 0.000 1.304 117 I HN 0.558 nan 8.210 nan 0.000 0.446 118 F N 6.969 126.921 119.950 0.002 0.000 2.553 118 F HA 0.483 5.010 4.527 -0.000 0.000 0.335 118 F C -2.272 173.411 175.800 -0.195 0.000 1.148 118 F CA -2.087 55.836 58.000 -0.130 0.000 0.963 118 F CB 1.133 40.059 39.000 -0.123 0.000 1.217 118 F HN 0.250 nan 8.300 nan 0.000 0.441 119 P HA 0.120 nan 4.420 nan 0.000 0.270 119 P C -2.517 174.655 177.300 -0.213 0.000 1.227 119 P CA -0.963 61.884 63.100 -0.422 0.000 0.788 119 P CB -0.039 31.218 31.700 -0.739 0.000 0.926 120 P HA -0.003 nan 4.420 nan 0.000 0.266 120 P C -0.052 177.137 177.300 -0.184 0.000 1.195 120 P CA 0.261 63.182 63.100 -0.298 0.000 0.768 120 P CB 0.056 31.443 31.700 -0.521 0.000 0.838 121 S N 0.622 116.245 115.700 -0.128 0.000 2.579 121 S HA 0.038 4.508 4.470 -0.000 0.000 0.275 121 S C 1.595 176.150 174.600 -0.075 0.000 1.345 121 S CA 0.076 58.228 58.200 -0.080 0.000 1.031 121 S CB 0.656 63.819 63.200 -0.061 0.000 0.892 121 S HN 0.440 nan 8.310 nan 0.000 0.529 122 S N 0.995 116.668 115.700 -0.046 0.000 2.400 122 S HA -0.167 4.303 4.470 -0.000 0.000 0.232 122 S C 1.610 176.191 174.600 -0.031 0.000 1.025 122 S CA 1.599 59.781 58.200 -0.030 0.000 0.993 122 S CB -0.725 62.466 63.200 -0.014 0.000 0.808 122 S HN 0.803 nan 8.310 nan 0.000 0.478 123 E N 0.465 120.645 120.200 -0.034 0.000 2.051 123 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 123 E C 2.339 178.915 176.600 -0.040 0.000 0.991 123 E CA 1.312 57.693 56.400 -0.031 0.000 0.799 123 E CB -0.295 29.387 29.700 -0.029 0.000 0.748 123 E HN 0.664 nan 8.360 nan 0.000 0.449 124 Q N 0.657 120.422 119.800 -0.058 0.000 2.050 124 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 124 Q C 2.310 178.267 176.000 -0.072 0.000 0.980 124 Q CA 1.026 56.787 55.803 -0.070 0.000 0.840 124 Q CB -0.023 28.656 28.738 -0.098 0.000 0.898 124 Q HN 0.168 nan 8.270 nan 0.000 0.424 125 L N 0.356 121.529 121.223 -0.083 0.000 2.046 125 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 125 L C 2.226 179.082 176.870 -0.024 0.000 1.077 125 L CA 2.040 56.840 54.840 -0.067 0.000 0.747 125 L CB -0.731 41.291 42.059 -0.063 0.000 0.896 125 L HN 0.212 nan 8.230 nan 0.000 0.432 126 T N -1.199 113.343 114.554 -0.019 0.000 2.788 126 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 126 T C 1.888 176.582 174.700 -0.010 0.000 1.044 126 T CA 1.502 63.597 62.100 -0.008 0.000 1.139 126 T CB -0.403 68.461 68.868 -0.007 0.000 0.867 126 T HN 0.622 nan 8.240 nan 0.000 0.454 127 S N 0.234 115.923 115.700 -0.018 0.000 2.561 127 S HA 0.300 4.770 4.470 -0.000 0.000 0.225 127 S C 1.774 176.365 174.600 -0.016 0.000 0.977 127 S CA 0.759 58.948 58.200 -0.017 0.000 0.926 127 S CB -0.166 63.021 63.200 -0.022 0.000 0.769 127 S HN 0.737 nan 8.310 nan 0.000 0.533 128 G N -0.523 108.267 108.800 -0.016 0.000 2.192 128 G HA2 0.020 3.980 3.960 -0.000 0.000 0.193 128 G HA3 0.020 3.980 3.960 -0.000 0.000 0.193 128 G C 0.281 175.170 174.900 -0.019 0.000 0.999 128 G CA -0.294 44.800 45.100 -0.010 0.000 0.659 128 G HN 1.045 nan 8.290 nan 0.000 0.503 129 G N -0.703 108.073 108.800 -0.039 0.000 2.552 129 G HA2 0.909 4.868 3.960 -0.000 0.000 0.324 129 G HA3 0.909 4.868 3.960 -0.000 0.000 0.324 129 G C -0.390 174.446 174.900 -0.107 0.000 1.217 129 G CA -0.138 44.926 45.100 -0.059 0.000 0.989 129 G HN 1.672 nan 8.290 nan 0.000 0.490 130 A N 0.015 122.751 122.820 -0.141 0.000 2.509 130 A HA 0.685 5.005 4.320 -0.000 0.000 0.282 130 A C -0.551 176.881 177.584 -0.252 0.000 1.054 130 A CA -0.421 51.453 52.037 -0.270 0.000 0.820 130 A CB 1.142 19.956 19.000 -0.310 0.000 1.333 130 A HN 0.839 nan 8.150 nan 0.000 0.409 131 S N 0.833 116.373 115.700 -0.267 0.000 2.502 131 S HA 0.674 5.144 4.470 -0.000 0.000 0.304 131 S C -0.383 174.071 174.600 -0.243 0.000 1.097 131 S CA -0.568 57.493 58.200 -0.232 0.000 1.045 131 S CB 1.714 64.815 63.200 -0.166 0.000 1.019 131 S HN 0.748 nan 8.310 nan 0.000 0.481 132 V N 3.336 123.101 119.914 -0.250 0.000 2.459 132 V HA 0.573 4.692 4.120 -0.000 0.000 0.295 132 V C -0.353 175.719 176.094 -0.038 0.000 1.029 132 V CA -0.627 61.608 62.300 -0.108 0.000 0.874 132 V CB 1.583 33.365 31.823 -0.068 0.000 0.985 132 V HN 0.671 nan 8.190 nan 0.000 0.438 133 V N 3.533 123.529 119.914 0.135 0.000 2.555 133 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 133 V C -0.430 175.787 176.094 0.206 0.000 1.038 133 V CA -0.486 61.856 62.300 0.069 0.000 0.887 133 V CB 1.973 33.653 31.823 -0.239 0.000 0.991 133 V HN 1.010 nan 8.190 nan 0.000 0.434 134 c N 5.808 124.492 118.600 0.140 0.000 2.396 134 c HA 0.735 5.305 4.570 -0.000 0.000 0.321 134 c C -0.872 173.167 174.090 -0.085 0.000 1.233 134 c CA -0.684 55.666 56.329 0.035 0.000 1.440 134 c CB 0.061 42.534 42.510 -0.061 0.000 2.110 134 c HN 0.667 nan 8.230 nan 0.000 0.473 135 F N 6.114 126.192 119.950 0.214 0.000 2.415 135 F HA 0.578 5.105 4.527 -0.000 0.000 0.348 135 F C 0.267 176.119 175.800 0.087 0.000 1.119 135 F CA -0.932 57.149 58.000 0.135 0.000 1.069 135 F CB 1.064 40.166 39.000 0.171 0.000 1.124 135 F HN 0.308 nan 8.300 nan 0.000 0.472 136 L N 4.699 126.075 121.223 0.255 0.000 2.301 136 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 136 L C -0.702 176.370 176.870 0.337 0.000 1.022 136 L CA -0.580 54.371 54.840 0.186 0.000 0.854 136 L CB 0.534 42.605 42.059 0.019 0.000 1.226 136 L HN 0.476 nan 8.230 nan 0.000 0.429 137 N N 3.224 122.083 118.700 0.265 0.000 2.361 137 N HA 0.321 5.060 4.740 -0.000 0.000 0.302 137 N C -0.116 175.491 175.510 0.162 0.000 1.074 137 N CA -0.519 52.638 53.050 0.177 0.000 0.850 137 N CB 1.500 40.045 38.487 0.097 0.000 1.228 137 N HN 0.429 nan 8.380 nan 0.000 0.491 138 N N 0.781 119.494 118.700 0.022 0.000 2.708 138 N HA -0.200 4.540 4.740 -0.000 0.000 0.255 138 N C -1.084 174.473 175.510 0.079 0.000 1.046 138 N CA 0.645 53.688 53.050 -0.011 0.000 0.715 138 N CB -1.322 37.175 38.487 0.016 0.000 0.895 138 N HN 0.447 nan 8.380 nan 0.000 0.545 139 F N -0.988 119.010 119.950 0.079 0.000 2.556 139 F HA 0.816 5.343 4.527 -0.000 0.000 0.327 139 F C -0.429 175.545 175.800 0.290 0.000 1.059 139 F CA -1.315 56.716 58.000 0.051 0.000 0.953 139 F CB 1.152 39.994 39.000 -0.263 0.000 1.227 139 F HN 0.028 nan 8.300 nan 0.000 0.478 140 Y N 2.358 122.921 120.300 0.439 0.000 2.482 140 Y HA 0.541 5.091 4.550 -0.000 0.000 0.334 140 Y C -2.972 173.263 175.900 0.557 0.000 1.091 140 Y CA -2.343 56.044 58.100 0.478 0.000 1.027 140 Y CB 2.529 41.160 38.460 0.284 0.000 1.306 140 Y HN 0.524 nan 8.280 nan 0.000 0.446 141 P HA 0.182 nan 4.420 nan 0.000 0.282 141 P C -0.098 177.219 177.300 0.027 0.000 1.287 141 P CA -0.255 62.471 63.100 -0.624 0.000 0.792 141 P CB 1.420 32.809 31.700 -0.519 0.000 1.163 142 K N -0.532 119.679 120.400 -0.315 0.000 2.209 142 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 142 K C 0.045 176.761 176.600 0.193 0.000 1.048 142 K CA 0.893 56.991 56.287 -0.315 0.000 0.940 142 K CB -0.276 31.625 32.500 -0.998 0.000 0.729 142 K HN 0.436 nan 8.250 nan 0.000 0.451 143 D N 1.266 121.704 120.400 0.064 0.000 2.434 143 D HA 0.052 4.692 4.640 -0.000 0.000 0.252 143 D C -0.216 176.211 176.300 0.212 0.000 1.185 143 D CA 0.735 54.785 54.000 0.083 0.000 0.886 143 D CB 0.909 41.690 40.800 -0.032 0.000 1.148 143 D HN 0.193 nan 8.370 nan 0.000 0.483 144 I N 1.804 122.526 120.570 0.254 0.000 2.908 144 I HA 0.197 4.367 4.170 -0.000 0.000 0.300 144 I C -1.570 174.653 176.117 0.178 0.000 1.385 144 I CA -0.720 60.662 61.300 0.137 0.000 1.004 144 I CB 2.263 40.156 38.000 -0.177 0.000 1.309 144 I HN 0.191 nan 8.210 nan 0.000 0.449 145 N N 4.305 123.038 118.700 0.055 0.000 2.229 145 N HA 0.620 5.360 4.740 -0.000 0.000 0.298 145 N C -1.666 173.826 175.510 -0.028 0.000 1.114 145 N CA -0.438 52.648 53.050 0.060 0.000 0.776 145 N CB 2.942 41.458 38.487 0.047 0.000 1.501 145 N HN 0.165 nan 8.380 nan 0.000 0.474 146 V N 1.174 121.072 119.914 -0.026 0.000 2.680 146 V HA 0.460 4.579 4.120 -0.000 0.000 0.309 146 V C -0.202 175.843 176.094 -0.082 0.000 1.052 146 V CA -0.682 61.546 62.300 -0.119 0.000 0.908 146 V CB 2.388 34.115 31.823 -0.159 0.000 1.001 146 V HN 0.564 nan 8.190 nan 0.000 0.431 147 K N 2.917 123.214 120.400 -0.171 0.000 2.443 147 K HA 0.477 4.797 4.320 -0.000 0.000 0.252 147 K C -1.957 174.529 176.600 -0.189 0.000 0.933 147 K CA -0.564 55.674 56.287 -0.082 0.000 0.792 147 K CB 1.739 34.209 32.500 -0.049 0.000 1.185 147 K HN 0.620 nan 8.250 nan 0.000 0.425 148 W N 3.114 124.411 121.300 -0.004 0.000 2.496 148 W HA 0.434 5.094 4.660 0.000 0.000 0.327 148 W C -0.208 176.294 176.519 -0.028 0.000 1.086 148 W CA -0.504 56.840 57.345 -0.003 0.000 1.222 148 W CB 1.528 30.999 29.460 0.019 0.000 1.304 148 W HN 0.248 nan 8.180 nan 0.000 0.547 149 K N 3.612 124.134 120.400 0.204 0.000 2.427 149 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 149 K C -1.139 175.452 176.600 -0.015 0.000 0.931 149 K CA -0.891 55.427 56.287 0.053 0.000 0.793 149 K CB 2.326 34.812 32.500 -0.025 0.000 1.211 149 K HN 0.344 nan 8.250 nan 0.000 0.426 150 I N 2.430 122.910 120.570 -0.150 0.000 2.418 150 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 150 I C -0.493 175.389 176.117 -0.392 0.000 1.008 150 I CA -0.536 60.525 61.300 -0.399 0.000 1.104 150 I CB 1.614 39.336 38.000 -0.463 0.000 1.264 150 I HN 0.655 nan 8.210 nan 0.000 0.438 151 D N 5.497 125.664 120.400 -0.388 0.000 2.701 151 D HA -0.212 4.427 4.640 -0.000 0.000 0.235 151 D C 1.185 177.386 176.300 -0.164 0.000 1.155 151 D CA 1.750 55.605 54.000 -0.241 0.000 0.649 151 D CB -0.755 39.932 40.800 -0.188 0.000 1.050 151 D HN 1.160 nan 8.370 nan 0.000 0.425 152 G N -1.697 107.014 108.800 -0.149 0.000 2.199 152 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 152 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 152 G C 0.401 175.251 174.900 -0.083 0.000 0.982 152 G CA 0.438 45.479 45.100 -0.099 0.000 0.632 152 G HN 0.548 nan 8.290 nan 0.000 0.529 153 S N 0.455 116.093 115.700 -0.103 0.000 2.462 153 S HA 0.511 4.981 4.470 -0.000 0.000 0.294 153 S C 0.071 174.638 174.600 -0.055 0.000 1.144 153 S CA -0.483 57.670 58.200 -0.077 0.000 1.088 153 S CB 2.005 65.150 63.200 -0.092 0.000 1.009 153 S HN 0.492 nan 8.310 nan 0.000 0.484 154 E N 1.582 121.768 120.200 -0.022 0.000 2.414 154 E HA 0.108 4.457 4.350 -0.000 0.000 0.263 154 E C -0.180 176.435 176.600 0.024 0.000 1.000 154 E CA -0.233 56.175 56.400 0.014 0.000 0.914 154 E CB 0.469 30.180 29.700 0.018 0.000 0.948 154 E HN 0.271 nan 8.360 nan 0.000 0.444 155 R N 3.281 123.825 120.500 0.073 0.000 2.388 155 R HA 0.146 4.485 4.340 -0.000 0.000 0.314 155 R C -0.195 176.165 176.300 0.100 0.000 0.959 155 R CA -0.043 56.097 56.100 0.066 0.000 0.851 155 R CB 0.838 31.176 30.300 0.063 0.000 1.168 155 R HN 0.663 nan 8.270 nan 0.000 0.472 156 Q N 1.620 121.458 119.800 0.064 0.000 2.396 156 Q HA 0.243 4.583 4.340 -0.000 0.000 0.220 156 Q C -0.285 175.744 176.000 0.048 0.000 0.900 156 Q CA 0.158 56.005 55.803 0.073 0.000 0.925 156 Q CB 0.494 29.267 28.738 0.057 0.000 1.065 156 Q HN 0.485 nan 8.270 nan 0.000 0.535 157 N N 0.133 118.846 118.700 0.022 0.000 2.518 157 N HA 0.258 4.998 4.740 -0.000 0.000 0.283 157 N C 0.462 175.958 175.510 -0.023 0.000 1.119 157 N CA 0.847 53.901 53.050 0.007 0.000 0.983 157 N CB 1.354 39.845 38.487 0.007 0.000 1.139 157 N HN 0.324 nan 8.380 nan 0.000 0.465 158 G N -0.527 108.258 108.800 -0.025 0.000 2.132 158 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.234 158 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.234 158 G C -0.419 174.426 174.900 -0.092 0.000 0.989 158 G CA -0.027 45.039 45.100 -0.057 0.000 0.676 158 G HN 0.441 nan 8.290 nan 0.000 0.522 159 V N 0.698 120.584 119.914 -0.046 0.000 2.472 159 V HA 0.768 4.888 4.120 -0.000 0.000 0.290 159 V C 0.393 176.508 176.094 0.035 0.000 1.037 159 V CA -0.602 61.683 62.300 -0.025 0.000 0.908 159 V CB 1.930 33.797 31.823 0.073 0.000 0.985 159 V HN 0.482 nan 8.190 nan 0.000 0.454 160 L N 5.324 126.574 121.223 0.045 0.000 2.406 160 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 160 L C -0.632 176.295 176.870 0.096 0.000 0.982 160 L CA -0.141 54.740 54.840 0.069 0.000 0.843 160 L CB 1.313 43.394 42.059 0.037 0.000 1.225 160 L HN 0.700 nan 8.230 nan 0.000 0.412 161 N N 2.566 121.344 118.700 0.130 0.000 2.405 161 N HA 0.581 5.321 4.740 -0.000 0.000 0.299 161 N C -1.353 174.251 175.510 0.157 0.000 1.075 161 N CA -0.554 52.550 53.050 0.091 0.000 0.884 161 N CB 2.044 40.592 38.487 0.102 0.000 1.194 161 N HN 0.369 nan 8.380 nan 0.000 0.491 162 S N 1.237 116.972 115.700 0.058 0.000 2.571 162 S HA 0.416 4.885 4.470 -0.000 0.000 0.284 162 S C -1.653 173.027 174.600 0.132 0.000 1.128 162 S CA -0.669 57.649 58.200 0.197 0.000 0.970 162 S CB 0.777 64.070 63.200 0.154 0.000 1.039 162 S HN 0.470 nan 8.310 nan 0.000 0.485 163 W N 3.622 125.001 121.300 0.132 0.000 2.520 163 W HA 0.308 4.968 4.660 -0.000 0.000 0.323 163 W C 0.718 177.312 176.519 0.125 0.000 1.062 163 W CA -0.708 56.727 57.345 0.149 0.000 1.215 163 W CB 1.792 31.334 29.460 0.137 0.000 1.340 163 W HN 0.766 nan 8.180 nan 0.000 0.516 164 T N -0.690 114.042 114.554 0.296 0.000 2.766 164 T HA 0.080 4.430 4.350 -0.000 0.000 0.295 164 T C 0.178 175.034 174.700 0.260 0.000 1.024 164 T CA -0.652 61.569 62.100 0.201 0.000 1.018 164 T CB 1.127 70.049 68.868 0.090 0.000 1.002 164 T HN 0.233 nan 8.240 nan 0.000 0.532 165 D N 0.801 121.297 120.400 0.160 0.000 2.357 165 D HA 0.066 4.706 4.640 -0.000 0.000 0.242 165 D C 0.450 176.770 176.300 0.033 0.000 1.153 165 D CA -0.149 53.936 54.000 0.141 0.000 0.918 165 D CB 0.547 41.394 40.800 0.078 0.000 1.181 165 D HN 0.641 nan 8.370 nan 0.000 0.435 166 Q N 0.930 120.689 119.800 -0.068 0.000 2.304 166 Q HA -0.075 4.265 4.340 -0.000 0.000 0.301 166 Q C -0.157 175.703 176.000 -0.234 0.000 1.063 166 Q CA 0.296 55.833 55.803 -0.444 0.000 0.947 166 Q CB 0.615 29.093 28.738 -0.433 0.000 1.201 166 Q HN 0.351 nan 8.270 nan 0.000 0.389 167 D N 1.366 121.607 120.400 -0.265 0.000 2.390 167 D HA -0.023 4.617 4.640 -0.000 0.000 0.249 167 D C 0.583 176.818 176.300 -0.109 0.000 1.144 167 D CA 0.216 54.127 54.000 -0.150 0.000 0.880 167 D CB 1.018 41.731 40.800 -0.145 0.000 1.182 167 D HN 0.709 nan 8.370 nan 0.000 0.451 168 S N 3.275 118.936 115.700 -0.065 0.000 2.481 168 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 168 S C 1.418 175.997 174.600 -0.035 0.000 0.996 168 S CA 0.575 58.752 58.200 -0.037 0.000 0.942 168 S CB 0.318 63.509 63.200 -0.016 0.000 0.768 168 S HN 0.438 nan 8.310 nan 0.000 0.520 169 K N 1.277 121.650 120.400 -0.046 0.000 2.172 169 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 169 K C 1.398 177.967 176.600 -0.051 0.000 1.040 169 K CA 1.154 57.417 56.287 -0.040 0.000 0.974 169 K CB 0.054 32.533 32.500 -0.034 0.000 0.857 169 K HN 0.485 nan 8.250 nan 0.000 0.464 170 D N -1.217 119.143 120.400 -0.066 0.000 2.398 170 D HA 0.063 4.703 4.640 -0.000 0.000 0.210 170 D C -0.240 175.999 176.300 -0.102 0.000 1.094 170 D CA 0.132 54.089 54.000 -0.071 0.000 0.839 170 D CB 0.582 41.349 40.800 -0.054 0.000 0.963 170 D HN -0.038 nan 8.370 nan 0.000 0.506 171 S N -0.873 114.751 115.700 -0.128 0.000 3.490 171 S HA -0.180 4.290 4.470 -0.000 0.000 0.301 171 S C 0.607 175.087 174.600 -0.199 0.000 1.233 171 S CA 1.059 59.156 58.200 -0.172 0.000 0.914 171 S CB -2.748 60.357 63.200 -0.158 0.000 1.047 171 S HN 0.846 nan 8.310 nan 0.000 0.602 172 T N -1.276 113.164 114.554 -0.189 0.000 2.897 172 T HA 0.744 5.094 4.350 -0.000 0.000 0.278 172 T C -0.204 174.241 174.700 -0.424 0.000 0.981 172 T CA -0.596 61.417 62.100 -0.144 0.000 0.973 172 T CB 0.925 69.749 68.868 -0.072 0.000 1.092 172 T HN 0.192 nan 8.240 nan 0.000 0.543 173 Y N -0.873 119.234 120.300 -0.322 0.000 2.587 173 Y HA 0.674 5.224 4.550 -0.000 0.000 0.337 173 Y C 0.571 175.981 175.900 -0.817 0.000 1.065 173 Y CA -0.848 56.964 58.100 -0.480 0.000 1.126 173 Y CB 2.552 40.738 38.460 -0.457 0.000 1.279 173 Y HN 0.766 nan 8.280 nan 0.000 0.489 174 S N 2.109 117.650 115.700 -0.265 0.000 2.627 174 S HA 0.698 5.168 4.470 -0.000 0.000 0.283 174 S C -1.495 173.136 174.600 0.051 0.000 1.127 174 S CA -0.853 57.283 58.200 -0.106 0.000 0.863 174 S CB 2.053 65.227 63.200 -0.042 0.000 1.121 174 S HN 0.579 nan 8.310 nan 0.000 0.479 175 M N 2.181 121.856 119.600 0.124 0.000 2.365 175 M HA 0.450 4.930 4.480 -0.000 0.000 0.287 175 M C -1.679 174.632 176.300 0.018 0.000 1.154 175 M CA -0.320 54.902 55.300 -0.129 0.000 0.941 175 M CB 2.110 34.404 32.600 -0.510 0.000 1.704 175 M HN 0.676 nan 8.290 nan 0.000 0.479 176 S N 2.110 117.819 115.700 0.015 0.000 2.454 176 S HA 0.651 5.121 4.470 -0.000 0.000 0.306 176 S C -1.091 173.529 174.600 0.033 0.000 1.100 176 S CA -0.284 58.011 58.200 0.159 0.000 1.087 176 S CB 1.308 64.679 63.200 0.285 0.000 1.019 176 S HN 0.686 nan 8.310 nan 0.000 0.480 177 S N 3.217 118.960 115.700 0.072 0.000 2.519 177 S HA 0.663 5.133 4.470 -0.000 0.000 0.309 177 S C -0.989 173.767 174.600 0.261 0.000 1.100 177 S CA -0.420 57.894 58.200 0.190 0.000 1.059 177 S CB 1.085 64.457 63.200 0.286 0.000 1.008 177 S HN 0.743 nan 8.310 nan 0.000 0.478 178 T N 5.164 119.791 114.554 0.122 0.000 2.815 178 T HA 0.411 4.761 4.350 -0.000 0.000 0.289 178 T C -0.928 173.631 174.700 -0.235 0.000 1.000 178 T CA -0.405 61.669 62.100 -0.044 0.000 0.958 178 T CB 0.982 69.817 68.868 -0.056 0.000 0.944 178 T HN 0.511 nan 8.240 nan 0.000 0.442 179 L N 4.121 124.981 121.223 -0.605 0.000 2.257 179 L HA 0.569 4.909 4.340 -0.000 0.000 0.290 179 L C -0.179 176.443 176.870 -0.414 0.000 1.044 179 L CA 0.273 54.665 54.840 -0.747 0.000 0.810 179 L CB 0.891 42.072 42.059 -1.463 0.000 1.193 179 L HN 0.531 nan 8.230 nan 0.000 0.425 180 T N 6.655 121.055 114.554 -0.256 0.000 2.770 180 T HA 0.706 5.056 4.350 -0.000 0.000 0.283 180 T C -0.683 173.950 174.700 -0.111 0.000 0.988 180 T CA -0.304 61.697 62.100 -0.165 0.000 0.957 180 T CB 0.711 69.511 68.868 -0.113 0.000 0.930 180 T HN 0.421 nan 8.240 nan 0.000 0.443 181 L N 1.458 122.633 121.223 -0.079 0.000 2.283 181 L HA 0.761 5.101 4.340 -0.000 0.000 0.259 181 L C 0.746 177.620 176.870 0.006 0.000 1.027 181 L CA -1.330 53.506 54.840 -0.006 0.000 0.828 181 L CB -0.271 41.831 42.059 0.071 0.000 1.380 181 L HN 0.590 nan 8.230 nan 0.000 0.425 182 T N -2.977 111.599 114.554 0.036 0.000 2.856 182 T HA 0.169 4.519 4.350 -0.000 0.000 0.306 182 T C 0.921 175.664 174.700 0.071 0.000 1.062 182 T CA -0.134 61.988 62.100 0.037 0.000 1.083 182 T CB 0.709 69.600 68.868 0.038 0.000 0.984 182 T HN 0.818 nan 8.240 nan 0.000 0.542 183 K N 0.573 121.006 120.400 0.054 0.000 2.097 183 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 183 K C 1.285 177.960 176.600 0.124 0.000 1.049 183 K CA 1.681 58.022 56.287 0.089 0.000 0.933 183 K CB -0.255 32.273 32.500 0.048 0.000 0.717 183 K HN 0.638 nan 8.250 nan 0.000 0.442 184 D N 0.948 121.394 120.400 0.077 0.000 2.144 184 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 184 D C 1.701 178.034 176.300 0.054 0.000 0.984 184 D CA 1.092 55.124 54.000 0.053 0.000 0.834 184 D CB -0.031 40.787 40.800 0.029 0.000 0.955 184 D HN 0.395 nan 8.370 nan 0.000 0.465 185 E N -0.384 119.874 120.200 0.097 0.000 2.051 185 E HA -0.193 4.156 4.350 -0.000 0.000 0.192 185 E C 1.996 178.725 176.600 0.216 0.000 0.991 185 E CA 0.599 57.083 56.400 0.139 0.000 0.799 185 E CB -0.204 29.611 29.700 0.191 0.000 0.748 185 E HN 0.313 nan 8.360 nan 0.000 0.449 186 Y N 2.123 122.507 120.300 0.139 0.000 2.128 186 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 186 Y C 1.783 177.794 175.900 0.185 0.000 1.154 186 Y CA 1.782 59.995 58.100 0.188 0.000 1.149 186 Y CB 0.011 38.491 38.460 0.033 0.000 0.976 186 Y HN -0.015 nan 8.280 nan 0.000 0.505 187 E N -0.394 119.832 120.200 0.043 0.000 2.418 187 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 187 E C 2.130 178.663 176.600 -0.113 0.000 1.026 187 E CA 0.498 56.870 56.400 -0.046 0.000 0.862 187 E CB -0.089 29.636 29.700 0.041 0.000 0.799 187 E HN 0.437 nan 8.360 nan 0.000 0.518 188 R N 0.317 120.711 120.500 -0.177 0.000 2.161 188 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 188 R C 0.496 176.524 176.300 -0.454 0.000 1.055 188 R CA 0.563 56.458 56.100 -0.341 0.000 0.996 188 R CB 0.339 30.353 30.300 -0.477 0.000 0.901 188 R HN 0.119 nan 8.270 nan 0.000 0.456 189 H N -1.314 117.710 119.070 -0.076 0.000 2.616 189 H HA 0.134 4.689 4.556 -0.000 0.000 0.353 189 H C -0.099 175.122 175.328 -0.180 0.000 1.170 189 H CA -0.593 55.358 56.048 -0.161 0.000 1.212 189 H CB 1.716 31.321 29.762 -0.263 0.000 1.653 189 H HN 0.115 nan 8.280 nan 0.000 0.537 190 N N 0.303 118.945 118.700 -0.096 0.000 2.511 190 N HA -0.026 4.713 4.740 -0.000 0.000 0.190 190 N C -0.328 175.074 175.510 -0.180 0.000 1.037 190 N CA 0.180 53.181 53.050 -0.082 0.000 0.895 190 N CB 0.622 39.077 38.487 -0.055 0.000 1.149 190 N HN 0.240 nan 8.380 nan 0.000 0.437 191 S N 0.296 115.780 115.700 -0.359 0.000 2.457 191 S HA 0.401 4.871 4.470 -0.000 0.000 0.289 191 S C -1.490 172.680 174.600 -0.716 0.000 1.163 191 S CA -0.354 57.614 58.200 -0.386 0.000 1.078 191 S CB 0.657 63.712 63.200 -0.242 0.000 0.987 191 S HN 0.201 nan 8.310 nan 0.000 0.482 192 Y N 1.203 121.226 120.300 -0.462 0.000 2.361 192 Y HA 0.481 5.031 4.550 -0.000 0.000 0.337 192 Y C 0.418 176.173 175.900 -0.242 0.000 0.965 192 Y CA -0.638 57.237 58.100 -0.375 0.000 1.091 192 Y CB 2.136 40.214 38.460 -0.636 0.000 1.182 192 Y HN 0.438 nan 8.280 nan 0.000 0.450 193 T N 2.695 117.300 114.554 0.085 0.000 2.921 193 T HA 0.460 4.810 4.350 -0.000 0.000 0.297 193 T C -1.051 173.574 174.700 -0.125 0.000 1.013 193 T CA -0.744 61.346 62.100 -0.016 0.000 0.990 193 T CB 0.535 69.361 68.868 -0.069 0.000 1.023 193 T HN 0.758 nan 8.240 nan 0.000 0.447 194 c N 2.042 120.412 118.600 -0.383 0.000 2.382 194 c HA 0.839 5.409 4.570 -0.000 0.000 0.327 194 c C -0.364 173.476 174.090 -0.417 0.000 1.250 194 c CA -0.873 54.997 56.329 -0.765 0.000 1.707 194 c CB 0.327 42.078 42.510 -1.265 0.000 2.272 194 c HN 0.912 nan 8.230 nan 0.000 0.506 195 E N 1.824 121.801 120.200 -0.373 0.000 2.185 195 E HA 0.581 4.931 4.350 -0.000 0.000 0.261 195 E C -0.588 175.887 176.600 -0.209 0.000 0.879 195 E CA -0.297 55.970 56.400 -0.221 0.000 0.756 195 E CB 2.057 31.666 29.700 -0.151 0.000 1.152 195 E HN 0.961 nan 8.360 nan 0.000 0.416 196 A N 2.860 125.576 122.820 -0.174 0.000 2.274 196 A HA 0.500 4.820 4.320 -0.000 0.000 0.309 196 A C -0.172 177.351 177.584 -0.102 0.000 1.226 196 A CA -0.411 51.530 52.037 -0.161 0.000 0.853 196 A CB 0.919 19.808 19.000 -0.185 0.000 1.146 196 A HN 0.466 nan 8.150 nan 0.000 0.518 197 T N 3.249 117.757 114.554 -0.077 0.000 2.771 197 T HA 0.547 4.897 4.350 -0.000 0.000 0.281 197 T C -0.625 174.082 174.700 0.012 0.000 0.982 197 T CA -0.048 62.033 62.100 -0.032 0.000 0.978 197 T CB 0.248 69.098 68.868 -0.029 0.000 0.930 197 T HN 0.734 nan 8.240 nan 0.000 0.447 198 H N 1.920 120.930 119.070 -0.101 0.000 3.016 198 H HA 0.251 4.807 4.556 -0.000 0.000 0.362 198 H C 0.606 175.907 175.328 -0.044 0.000 1.233 198 H CA -0.712 55.275 56.048 -0.102 0.000 1.124 198 H CB 1.865 31.529 29.762 -0.164 0.000 1.850 198 H HN 0.634 nan 8.280 nan 0.000 0.549 199 K N 0.358 120.403 120.400 -0.592 0.000 2.362 199 K HA -0.082 4.238 4.320 -0.000 0.000 0.200 199 K C 1.058 177.575 176.600 -0.139 0.000 1.046 199 K CA 1.892 57.992 56.287 -0.311 0.000 0.952 199 K CB -0.105 32.209 32.500 -0.311 0.000 0.753 199 K HN 0.486 nan 8.250 nan 0.000 0.466 200 T N -2.222 112.314 114.554 -0.031 0.000 3.007 200 T HA -0.022 4.328 4.350 -0.000 0.000 0.270 200 T C 0.838 175.585 174.700 0.077 0.000 1.107 200 T CA 0.366 62.535 62.100 0.115 0.000 1.118 200 T CB 0.067 69.100 68.868 0.275 0.000 0.889 200 T HN 0.156 nan 8.240 nan 0.000 0.506 201 S N 0.338 116.070 115.700 0.053 0.000 2.540 201 S HA 0.468 4.938 4.470 -0.000 0.000 0.275 201 S C 0.968 175.572 174.600 0.007 0.000 1.123 201 S CA -0.252 57.966 58.200 0.030 0.000 0.907 201 S CB 1.819 65.040 63.200 0.034 0.000 1.081 201 S HN 0.395 nan 8.310 nan 0.000 0.476 202 T N 0.525 115.080 114.554 0.002 0.000 3.088 202 T HA 0.223 4.573 4.350 -0.000 0.000 0.259 202 T C 0.633 175.328 174.700 -0.009 0.000 1.122 202 T CA 0.226 62.323 62.100 -0.006 0.000 1.095 202 T CB -0.084 68.781 68.868 -0.005 0.000 0.930 202 T HN 0.309 nan 8.240 nan 0.000 0.508 203 S N 2.316 118.012 115.700 -0.006 0.000 2.621 203 S HA 0.625 5.095 4.470 -0.000 0.000 0.302 203 S C -2.735 171.856 174.600 -0.016 0.000 1.093 203 S CA -1.301 56.892 58.200 -0.012 0.000 1.017 203 S CB 1.546 64.740 63.200 -0.011 0.000 1.077 203 S HN 0.173 nan 8.310 nan 0.000 0.517 204 P HA 0.235 nan 4.420 nan 0.000 0.271 204 P C -0.846 176.429 177.300 -0.041 0.000 1.218 204 P CA -0.298 62.778 63.100 -0.040 0.000 0.780 204 P CB 0.239 31.907 31.700 -0.053 0.000 0.901 205 I N 2.974 123.513 120.570 -0.051 0.000 2.301 205 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 205 I C 0.133 176.205 176.117 -0.076 0.000 1.046 205 I CA -0.444 60.826 61.300 -0.051 0.000 1.282 205 I CB 0.519 38.490 38.000 -0.049 0.000 1.409 205 I HN 0.022 nan 8.210 nan 0.000 0.484 206 V N 6.968 126.844 119.914 -0.065 0.000 2.612 206 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 206 V C 0.013 176.067 176.094 -0.067 0.000 1.046 206 V CA -0.652 61.601 62.300 -0.079 0.000 0.946 206 V CB 2.184 33.969 31.823 -0.063 0.000 1.003 206 V HN 0.609 nan 8.190 nan 0.000 0.459 207 K N 2.069 122.421 120.400 -0.081 0.000 2.501 207 K HA 0.760 5.080 4.320 -0.000 0.000 0.252 207 K C -0.898 175.690 176.600 -0.020 0.000 0.934 207 K CA -0.207 56.054 56.287 -0.043 0.000 0.797 207 K CB 2.261 34.733 32.500 -0.046 0.000 1.270 207 K HN 0.999 nan 8.250 nan 0.000 0.431 208 S N 1.482 117.203 115.700 0.035 0.000 2.625 208 S HA 0.845 5.315 4.470 -0.000 0.000 0.271 208 S C -1.292 173.416 174.600 0.180 0.000 1.161 208 S CA -0.976 57.260 58.200 0.059 0.000 0.820 208 S CB 0.845 64.027 63.200 -0.029 0.000 1.137 208 S HN 0.543 nan 8.310 nan 0.000 0.470 209 F N -0.748 119.260 119.950 0.097 0.000 2.643 209 F HA 0.748 5.274 4.527 -0.000 0.000 0.314 209 F C -1.291 174.590 175.800 0.134 0.000 1.096 209 F CA -1.158 56.898 58.000 0.094 0.000 0.953 209 F CB 1.032 40.086 39.000 0.089 0.000 1.345 209 F HN 0.650 nan 8.300 nan 0.000 0.468 210 N N 1.936 120.801 118.700 0.275 0.000 2.408 210 N HA 0.364 5.104 4.740 -0.000 0.000 0.280 210 N C -0.439 175.291 175.510 0.367 0.000 1.002 210 N CA -1.029 52.133 53.050 0.187 0.000 0.907 210 N CB 1.539 40.085 38.487 0.099 0.000 1.161 210 N HN 0.462 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.708 120.500 0.347 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.293 56.100 0.321 0.000 0.921 211 R CB 0.000 30.374 30.300 0.124 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535